[gmx-users] Water molecule can not be settled‏

[Mark Abraham]

Hi,

Thus your topology has a problem, e.g. wrong bond lengths or inappropriate
restraints.

Mark

On Fri, 1 Jul 2016 12:42 zeineb SI CHAIB <zeineb-14 at hotmail.com> wrote:

> Hi Mark,
>
>
>
>
> I verified the names in the .gro files: all the names are OK!
> I also verified a C=C bond distance (within an aromatic cycle) and it is =
> 3.67 (I took a PDB file used to generate this model  and which contain the
> THF, the distance between the same atoms were 1,43!!)
>
> Zeineb
>
>
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